(2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C34H56N6O5S — CID 173335062

About (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 173335062) has the molecular formula C34H56N6O5S and a molecular weight of 660.93 g/mol. Its IUPAC name is (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 173335062
• Molecular Formula: C34H56N6O5S
• Molecular Weight: 660.93 g/mol
• Exact Mass: 660.40
• IUPAC Name: (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\NC(=O)CCCCCCCCCCC)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1
• InChI: InChI=1S/C34H56N6O5S/c1-3-4-5-6-7-8-9-10-14-19-31(41)37-34(35)39-23-20-28(21-24-39)26-36-32(42)30-18-15-22-40(30)33(43)29(38-46(2,44)45)25-27-16-12-11-13-17-27/h11-13,16-17,28-30,38H,3-10,14-15,18-26H2,1-2H3,(H,36,42)(H2,35,37,41)/t29-,30+/m1/s1
• InChIKey: KUGIGRQZGCYHPV-IHLOFXLRSA-N
• XLogP: 3.94
• TPSA: 151.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.93
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 173335062) is (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\NC(=O)CCCCCCCCCCC)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(C)(=O)=O)CC1.

What is the InChIKey of (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KUGIGRQZGCYHPV-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H56N6O5S/c1-3-4-5-6-7-8-9-10-14-19-31(41)37-34(35)39-23-20-28(21-24-39)26-36-32(42)30-18-15-22-40(30)33(43)29(38-46(2,44)45)25-27-16-12-11-13-17-27/h11-13,16-17,28-30,38H,3-10,14-15,18-26H2,1-2H3,(H,36,42)(H2,35,37,41)/t29-,30+/m1/s1.

What are the key properties of (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 660.93 g/mol, XLogP of 3.94, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173335062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).